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    CAS 871-70-5

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 871-70-5, 1,18-octadecanedioic acid, 1,16-hexadecanedicarboxylic acid, Octadecane-1,18-dioic acid, Rsz6pq0qqj, Hexadecanedicarboxylic acid
    Molecular Formula
    C18H34O4
    Molecular Weight
    314.5  g/mol
    InChI Key
    BNJOQKFENDDGSC-UHFFFAOYSA-N
    FDA UNII
    RSZ6PQ0QQJ
    Octadecanedioic acid is a metabolite found in the aging mouse brain.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    octadecanedioic acid
    2.1.2 InChI
    InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
    2.1.3 InChI Key
    BNJOQKFENDDGSC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    RSZ6PQ0QQJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Octadecane-1,18-dioic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 871-70-5

    2. 1,18-octadecanedioic Acid

    3. 1,16-hexadecanedicarboxylic Acid

    4. Octadecane-1,18-dioic Acid

    5. Rsz6pq0qqj

    6. Hexadecanedicarboxylic Acid

    7. 1,18-octadecadioic Acid

    8. Octadecanedioate

    9. Mfcd00142369

    10. 1,18-octadecanedioate

    11. 1,16-hexadecanedicarboxylate

    12. Unii-rsz6pq0qqj

    13. Odda

    14. 18-octadecanedioic Acid

    15. Octadecanedioicacid

    16. Schembl35775

    17. Amy042

    18. Dtxsid1074331

    19. Chebi:133086

    20. 1,16-hexadecane Dicarboxylic Acid

    21. Bcp32531

    22. Zinc5178630

    23. Lmfa01170029

    24. Akos015839857

    25. Cs-w005178

    26. Gs-3421

    27. Hy-w005178

    28. Ac-32514

    29. Sy025879

    30. Ft-0700803

    31. O0222

    32. 871o705

    33. A842023

    34. 1,18-octadecadioic Acid;octadecane-1,18-dioic Acid

    35. Q27288272

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 314.5 g/mol
    Molecular Formula C18H34O4
    XLogP36.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count17
    Exact Mass314.24570956 g/mol
    Monoisotopic Mass314.24570956 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity248
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1